N,N'-dimethyl-N'-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine

C22H33F3N4O — CID 85473145

IUPACN,N'-dimethyl-N'-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine
SMILESCCCOc1cc(CC(C)C)c(-c2cn[nH]c2CN(C)CCNC)cc1C(F)(F)F
InChIInChI=1S/C22H33F3N4O/c1-6-9-30-21-11-16(10-15(2)3)17(12-19(21)22(23,24)25)18-13-27-28-20(18)14-29(5)8-7-26-4/h11-13,15,26H,6-10,14H2,1-5H3,(H,27,28)
InChIKeyKYEQWJJWDGDZOA-UHFFFAOYSA-N
MW426.53 g/mol
LogP4.73
Rot. Bonds11

About N,N'-dimethyl-N'-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine

N,N'-dimethyl-N'-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine (PubChem CID 85473145) has the molecular formula C22H33F3N4O and a molecular weight of 426.53 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N'-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine
PubChem CID85473145
Molecular FormulaC22H33F3N4O
Molecular Weight426.53 g/mol
Exact Mass426.26
IUPAC NameN,N'-dimethyl-N'-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine
SMILESCCCOc1cc(CC(C)C)c(-c2cn[nH]c2CN(C)CCNC)cc1C(F)(F)F
InChIInChI=1S/C22H33F3N4O/c1-6-9-30-21-11-16(10-15(2)3)17(12-19(21)22(23,24)25)18-13-27-28-20(18)14-29(5)8-7-26-4/h11-13,15,26H,6-10,14H2,1-5H3,(H,27,28)
InChIKeyKYEQWJJWDGDZOA-UHFFFAOYSA-N
XLogP4.73
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Aminoethyl)(methyl) ({3-[4-(propan-2-yloxy)phenyl]-1h-pyrazol-4-yl}methyl)amine
CID 86303066
N,N'-dimethyl-N'-[[5-[3-(2-phenylethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 117615952
N'-[[5-[3-(2-cyclohexylethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 117615953
N,N'-dimethyl-N'-[[5-(4-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 117666015
N'-methyl-N'-[[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 117671045
N'-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 121342334
4-methyl-2-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-1-ol
CID 122180642
N'-[[4-[3-chloro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine
CID 122180641
N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-methylpiperidin-3-amine
CID 47621649
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 56817430
N,N'-dimethyl-N'-[[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 86271990
N'-[[5-[4-[3-(2-cyclohexylethoxy)cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine
CID 177371814

Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N'-dimethyl-N'-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine (CID 85473145) is N,N'-dimethyl-N'-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-dimethyl-N'-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-dimethyl-N'-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine is CCCOc1cc(CC(C)C)c(-c2cn[nH]c2CN(C)CCNC)cc1C(F)(F)F.
What is the InChIKey of N,N'-dimethyl-N'-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine?
The InChIKey is KYEQWJJWDGDZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N4O/c1-6-9-30-21-11-16(10-15(2)3)17(12-19(21)22(23,24)25)18-13-27-28-20(18)14-29(5)8-7-26-4/h11-13,15,26H,6-10,14H2,1-5H3,(H,27,28).
What are the key properties of N,N'-dimethyl-N'-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine?
N,N'-dimethyl-N'-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine has a molecular weight of 426.53 g/mol, XLogP of 4.73, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-[[4-[2-(2-methylpropyl)-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 85473145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).